(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(4-methyl-1,3-oxazol-2-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine

C21H23F2N5O2 — CID 118614327

IUPAC(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(4-methyl-1,3-oxazol-2-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine
SMILESCc1coc(-c2nc3c(n2C)CN([C@H]2CO[C@H](c4cc(F)ccc4F)[C@@H](N)C2)C3)n1
InChIInChI=1S/C21H23F2N5O2/c1-11-9-30-21(25-11)20-26-17-7-28(8-18(17)27(20)2)13-6-16(24)19(29-10-13)14-5-12(22)3-4-15(14)23/h3-5,9,13,16,19H,6-8,10,24H2,1-2H3/t13-,16+,19-/m1/s1
InChIKeyMXABLTMDSGBRHE-ACWOFJMJSA-N
MW415.44 g/mol
LogP2.83
Rot. Bonds3

About (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(4-methyl-1,3-oxazol-2-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine

(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(4-methyl-1,3-oxazol-2-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine (PubChem CID 118614327) has the molecular formula C21H23F2N5O2 and a molecular weight of 415.44 g/mol. Its IUPAC name is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(4-methyl-1,3-oxazol-2-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine.

Molecular Properties

Compound Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(4-methyl-1,3-oxazol-2-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine
PubChem CID118614327
Molecular FormulaC21H23F2N5O2
Molecular Weight415.44 g/mol
Exact Mass415.18
IUPAC Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(4-methyl-1,3-oxazol-2-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine
SMILESCc1coc(-c2nc3c(n2C)CN([C@H]2CO[C@H](c4cc(F)ccc4F)[C@@H](N)C2)C3)n1
InChIInChI=1S/C21H23F2N5O2/c1-11-9-30-21(25-11)20-26-17-7-28(8-18(17)27(20)2)13-6-16(24)19(29-10-13)14-5-12(22)3-4-15(14)23/h3-5,9,13,16,19H,6-8,10,24H2,1-2H3/t13-,16+,19-/m1/s1
InChIKeyMXABLTMDSGBRHE-ACWOFJMJSA-N
XLogP2.83
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine
CID 118614037
2-[5-[(5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-3-yl]ethanol
CID 144979248
5-[(6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidoyl fluoride
CID 144979540
(2R,3S,5R)-5-[3-(difluoromethyl)-2-(2-methyltetrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine
CID 118614025
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-ethyl-2-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)oxan-3-amine
CID 118613952
(2R,3S,5R)-5-[2-(1-amino-3-methyliminoprop-1-enyl)-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine
CID 144979474
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-ethyl-2-(1H-pyrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine
CID 118614003
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1,4,7-triazatricyclo[6.3.0.02,6]undeca-2(6),7-dien-4-yl)oxan-3-amine
CID 118614049
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)oxan-3-amine
CID 90127802
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(6,7-dihydro-5H-1,2,4-triazepin-3-yl)-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine
CID 118614380
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)oxan-3-amine
CID 90127826
5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N,N-dimethyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide
CID 118614221

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(4-methyl-1,3-oxazol-2-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine?
The IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(4-methyl-1,3-oxazol-2-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine (CID 118614327) is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(4-methyl-1,3-oxazol-2-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine.
What is the SMILES notation for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(4-methyl-1,3-oxazol-2-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine?
The canonical SMILES for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(4-methyl-1,3-oxazol-2-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine is Cc1coc(-c2nc3c(n2C)CN([C@H]2CO[C@H](c4cc(F)ccc4F)[C@@H](N)C2)C3)n1.
What is the InChIKey of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(4-methyl-1,3-oxazol-2-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine?
The InChIKey is MXABLTMDSGBRHE-ACWOFJMJSA-N. The full InChI is InChI=1S/C21H23F2N5O2/c1-11-9-30-21(25-11)20-26-17-7-28(8-18(17)27(20)2)13-6-16(24)19(29-10-13)14-5-12(22)3-4-15(14)23/h3-5,9,13,16,19H,6-8,10,24H2,1-2H3/t13-,16+,19-/m1/s1.
What are the key properties of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(4-methyl-1,3-oxazol-2-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine?
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(4-methyl-1,3-oxazol-2-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine has a molecular weight of 415.44 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(4-methyl-1,3-oxazol-2-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine is sourced from PubChem (CID 118614327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).